4-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)butanoic acid

• ChemBase编号: 201762
• 分子式: C24H27NO6
• 平均质量: 425.47428
• 单一同位素质量: 425.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCC(=O)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCCCC(=O)O
• InChI: InChI=1S/C24H27NO6/c1-13-15(9-10-20(26)25-11-5-8-21(27)28)24(29)31-22-14(2)23-18(12-17(13)22)16-6-3-4-7-19(16)30-23/h12H,3-11H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: WJTGLXBJEVWCPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)butanoic acid
• IUPAC传统名: 4-(3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)butanoic acid

登记号

• PubChem SID: 164257672
• PubChem CID: 1762090

理论计算性质

• Acid pKa: 4.3813076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2076166
• LogD (pH = 7.4): 0.4541338
• Log P: 3.3564837
• 摩尔折射率: 114.709 cm^3
• 极化性: 44.78857 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds